2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid

C14H21N7O10S — CID 58925127

IUPAC2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid
SMILESC=C(OO)N(CC(=O)O)c1nc(NCCNS(C)(=O)=O)nc(N(CC(=O)O)C(=C)OO)n1
InChIInChI=1S/C14H21N7O10S/c1-8(30-26)20(6-10(22)23)13-17-12(15-4-5-16-32(3,28)29)18-14(19-13)21(7-11(24)25)9(2)31-27/h16,26-27H,1-2,4-7H2,3H3,(H,22,23)(H,24,25)(H,15,17,18,19)
InChIKeyFNCKNGOLFREACK-UHFFFAOYSA-N
MW479.43 g/mol
LogP-1.46
Rot. Bonds15

About 2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid

2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid (PubChem CID 58925127) has the molecular formula C14H21N7O10S and a molecular weight of 479.43 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid
PubChem CID58925127
Molecular FormulaC14H21N7O10S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC Name2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid
SMILESC=C(OO)N(CC(=O)O)c1nc(NCCNS(C)(=O)=O)nc(N(CC(=O)O)C(=C)OO)n1
InChIInChI=1S/C14H21N7O10S/c1-8(30-26)20(6-10(22)23)13-17-12(15-4-5-16-32(3,28)29)18-14(19-13)21(7-11(24)25)9(2)31-27/h16,26-27H,1-2,4-7H2,3H3,(H,22,23)(H,24,25)(H,15,17,18,19)
InChIKeyFNCKNGOLFREACK-UHFFFAOYSA-N
XLogP-1.46
TPSA236.87 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500479.43
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid (CID 58925127) is 2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid is C=C(OO)N(CC(=O)O)c1nc(NCCNS(C)(=O)=O)nc(N(CC(=O)O)C(=C)OO)n1.
What is the InChIKey of 2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid?
The InChIKey is FNCKNGOLFREACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O10S/c1-8(30-26)20(6-10(22)23)13-17-12(15-4-5-16-32(3,28)29)18-14(19-13)21(7-11(24)25)9(2)31-27/h16,26-27H,1-2,4-7H2,3H3,(H,22,23)(H,24,25)(H,15,17,18,19).
What are the key properties of 2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid?
2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid has a molecular weight of 479.43 g/mol, XLogP of -1.46, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid is sourced from PubChem (CID 58925127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).